2-{[(2-methoxy-5-{6-methoxy-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}phenyl)methyl]sulfanyl}-5-phenyl-1,3,4-oxadiazole

• ChemBase编号: 200753
• 分子式: C28H26N4O3S
• 平均质量: 498.59604
• 单一同位素质量: 498.17256171
• SMILES: c12[nH]c3c(c1CCNC2c1cc(c(cc1)OC)CSc1oc(nn1)c1ccccc1)cc(cc3)OC
• Canonical SMILES: COc1ccc(cc1CSc1nnc(o1)c1ccccc1)C1NCCc2c1[nH]c1c2cc(cc1)OC
• InChI: InChI=1S/C28H26N4O3S/c1-33-20-9-10-23-22(15-20)21-12-13-29-25(26(21)30-23)18-8-11-24(34-2)19(14-18)16-36-28-32-31-27(35-28)17-6-4-3-5-7-17/h3-11,14-15,25,29-30H,12-13,16H2,1-2H3
• InChIKey: XBBYHSNKDURWIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(2-methoxy-5-{6-methoxy-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}phenyl)methyl]sulfanyl}-5-phenyl-1,3,4-oxadiazole
• IUPAC传统名: 2-{[(2-methoxy-5-{6-methoxy-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}phenyl)methyl]sulfanyl}-5-phenyl-1,3,4-oxadiazole

登记号

• PubChem SID: 164256663
• PubChem CID: 3800091

理论计算性质

• Acid pKa: 16.555222
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.3435793
• LogD (pH = 7.4): 4.0630813
• Log P: 4.998516
• 摩尔折射率: 153.71 cm^3
• 极化性: 56.31992 Å^3
• 极化表面积: 85.2 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds